CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08104 (7652)

Formula C₁₃H₉Br₂NO₂

MW 371.03

InChIKey HKODPZBPODONGO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.2425

PSA 49.33

MR 78.0792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.23282

PM7_Total_Energy_ev -2939.38197

PM7_Electronic_Energy_ev -17703.95628

PM7_Dipole_Debye 5.74077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 290.17

PM7_COSMO_Volue_cubic_ang 309.58

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.986611613180868

OPENEYE_Name ~{N}-(3,5-dibromo-4-hydroxy-phenyl)benzamide

SMILES c1ccc(cc1)C(=O)Nc2cc(c(c(c2)Br)O)Br

Canonical_SMILES O=C(c1ccccc1)Nc1cc(Br)c(c(c1)Br)O

InChI 1/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)/f/h16H

InChI_3D 1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,17,18,14,16,15/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOBrBrHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8661,6.5156,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.8617,7.5155,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;-1.299,3.2604,0;-1.2937,7.7675,0;

Duplicates DB08104

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08104.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08104.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08104.sdf

Formula	C₁₃H₉Br₂NO₂
MW	371.03
InChIKey	HKODPZBPODONGO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.2425
PSA	49.33
MR	78.0792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.23282
PM7_Total_Energy_ev	-2939.38197
PM7_Electronic_Energy_ev	-17703.95628
PM7_Dipole_Debye	5.74077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	290.17
PM7_COSMO_Volue_cubic_ang	309.58
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.986611613180868
OPENEYE_Name	~{N}-(3,5-dibromo-4-hydroxy-phenyl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(c(c(c2)Br)O)Br
Canonical_SMILES	O=C(c1ccccc1)Nc1cc(Br)c(c(c1)Br)O
InChI	1/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)/f/h16H
InChI_3D	1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,17,18,14,16,15/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOBrBrHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8661,6.5156,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.8617,7.5155,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;-1.299,3.2604,0;-1.2937,7.7675,0;
Duplicates	DB08104
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08104.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08104.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08104.sdf